[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate

C28H32IN7O3 — CID 3099495

About [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate

[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate (PubChem CID 3099495) has the molecular formula C28H32IN7O3 and a molecular weight of 641.51 g/mol. Its IUPAC name is [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate.

Molecular Properties

• Compound Name: [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate
• PubChem CID: 3099495
• Molecular Formula: C28H32IN7O3
• Molecular Weight: 641.51 g/mol
• Exact Mass: 641.16
• IUPAC Name: [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate
• SMILES: COc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccccc1I
• InChI: InChI=1S/C28H32IN7O3/c1-38-24-18-20(12-13-23(24)39-25(37)21-10-4-5-11-22(21)29)19-30-34-26-31-27(35-14-6-2-7-15-35)33-28(32-26)36-16-8-3-9-17-36/h4-5,10-13,18-19H,2-3,6-9,14-17H2,1H3,(H,31,32,33,34)
• InChIKey: MZIKOEZYYLYTIR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate?

The IUPAC name of [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate (CID 3099495) is [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate.

What is the SMILES notation for [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate?

The canonical SMILES for [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate is COc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccccc1I.

What is the InChIKey of [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate?

The InChIKey is MZIKOEZYYLYTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32IN7O3/c1-38-24-18-20(12-13-23(24)39-25(37)21-10-4-5-11-22(21)29)19-30-34-26-31-27(35-14-6-2-7-15-35)33-28(32-26)36-16-8-3-9-17-36/h4-5,10-13,18-19H,2-3,6-9,14-17H2,1H3,(H,31,32,33,34).

What are the key properties of [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate?

[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate has a molecular weight of 641.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate is sourced from PubChem (CID 3099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).